(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane

C18H34OS — CID 57240776

IUPAC(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
SMILESCCCCC=CC[C@@H]1CSC[C@H]1COCCCCCC
InChIInChI=1S/C18H34OS/c1-3-5-7-9-10-12-17-15-20-16-18(17)14-19-13-11-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyGYQLNDBMOPXHJY-QZTJIDSGSA-N
MW298.54 g/mol
LogP5.70
Rot. Bonds12

About (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane

(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane (PubChem CID 57240776) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane.

Molecular Properties

Compound Name(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
PubChem CID57240776
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
SMILESCCCCC=CC[C@@H]1CSC[C@H]1COCCCCCC
InChIInChI=1S/C18H34OS/c1-3-5-7-9-10-12-17-15-20-16-18(17)14-19-13-11-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyGYQLNDBMOPXHJY-QZTJIDSGSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54388184
3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
O-(2-ethylhexyl) [(5E)-9-(2-ethylhexoxycarbothioylsulfanyl)-13-thiabicyclo[8.2.1]tridec-5-en-2-yl]sulfanylmethanethioate
CID 88819543
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816871
3-[(3-Butylsulfanyl-6-hexoxyhex-3-enoxy)methyl]heptane
CID 154085785
4-Tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane
CID 157261746
(6E)-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357432
(6E)-8-methyl-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357468
(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 170357844
(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 176871437

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane?
The IUPAC name of (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane (CID 57240776) is (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane.
What is the SMILES notation for (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane?
The canonical SMILES for (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane is CCCCC=CC[C@@H]1CSC[C@H]1COCCCCCC.
What is the InChIKey of (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane?
The InChIKey is GYQLNDBMOPXHJY-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H34OS/c1-3-5-7-9-10-12-17-15-20-16-18(17)14-19-13-11-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane?
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane has a molecular weight of 298.54 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane is sourced from PubChem (CID 57240776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).