tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane

C28H48OSSn — CID 11954585

IUPACtributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane
SMILESC=C(C[Sn](CCCC)(CCCC)CCCC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H21OS.3C4H9.Sn/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14;3*1-3-4-2;/h5-9,12-13,15-16H,1-2,10H2,3-4H3;3*1,3-4H2,2H3;/t12-,13+,15+,16-;;;;/m0..../s1
InChIKeyJWNHJNSDBLRGKF-ADNIJUCISA-N
MW551.47 g/mol
LogP9.57
Rot. Bonds14

About tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane

tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane (PubChem CID 11954585) has the molecular formula C28H48OSSn and a molecular weight of 551.47 g/mol. Its IUPAC name is tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane.

Molecular Properties

Compound Nametributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane
PubChem CID11954585
Molecular FormulaC28H48OSSn
Molecular Weight551.47 g/mol
Exact Mass552.24
IUPAC Nametributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane
SMILESC=C(C[Sn](CCCC)(CCCC)CCCC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C16H21OS.3C4H9.Sn/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14;3*1-3-4-2;/h5-9,12-13,15-16H,1-2,10H2,3-4H3;3*1,3-4H2,2H3;/t12-,13+,15+,16-;;;;/m0..../s1
InChIKeyJWNHJNSDBLRGKF-ADNIJUCISA-N
XLogP9.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane with MolForge

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Related Compounds

(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
(2R,3S,6R)-2-[2-(methoxymethylsulfanyl)phenyl]-6-methyl-3-prop-1-en-2-yloxane
CID 12193101
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclohexyl)oxetane
CID 15314914
3-(1'-Methoxy-2'-p-tolylthiopropyl)oxane
CID 15627224
(2R,3S)-2-Phenyl-3-(phenylthio)tetrahydro-2H-pyran
CID 85090292
(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367652
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367653
(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
CID 134881675
[(1R,5R)-5-methoxycyclohex-3-en-1-yl]methylsulfanylbenzene
CID 134931452
(2E)-1-cyclohexyl-2-(phenylsulfanylmethylidene)dodecan-1-ol
CID 134934343

Frequently Asked Questions

What is the IUPAC name of tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane?
The IUPAC name of tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane (CID 11954585) is tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane.
What is the SMILES notation for tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane?
The canonical SMILES for tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane is C=C(C[Sn](CCCC)(CCCC)CCCC)[C@H]1O[C@@H](Sc2ccccc2)[C@H](C)C[C@@H]1C.
What is the InChIKey of tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane?
The InChIKey is JWNHJNSDBLRGKF-ADNIJUCISA-N. The full InChI is InChI=1S/C16H21OS.3C4H9.Sn/c1-11(2)15-12(3)10-13(4)16(17-15)18-14-8-6-5-7-9-14;3*1-3-4-2;/h5-9,12-13,15-16H,1-2,10H2,3-4H3;3*1,3-4H2,2H3;/t12-,13+,15+,16-;;;;/m0..../s1.
What are the key properties of tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane?
tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane has a molecular weight of 551.47 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane is sourced from PubChem (CID 11954585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).