(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine

C16H30OS — CID 176871504

IUPAC(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CS1
InChIInChI=1S/C16H30OS/c1-11(2)14-9-7-8-10-18-16(13(5)6)17-15(14)12(3)4/h7-8,11-16H,9-10H2,1-6H3/b8-7-
InChIKeyNOIRDRHZFWTTCV-FPLPWBNLSA-N
MW270.48 g/mol
LogP4.97
Rot. Bonds3

About (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine

(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine (PubChem CID 176871504) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine.

Molecular Properties

Compound Name(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine
PubChem CID176871504
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CS1
InChIInChI=1S/C16H30OS/c1-11(2)14-9-7-8-10-18-16(13(5)6)17-15(14)12(3)4/h7-8,11-16H,9-10H2,1-6H3/b8-7-
InChIKeyNOIRDRHZFWTTCV-FPLPWBNLSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,2R,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]-1,3-dithiane
CID 10967726
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816871
(3S)-2-methyl-4-propan-2-yl-9-oxa-1-thiaspiro[2.6]non-5-ene
CID 155247251
(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
CID 170357383
(5E)-2,9,10-trimethyl-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357391
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357406
(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
(6E)-10-butan-2-yl-8,9-dimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357515
(6E)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357582
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357667

Frequently Asked Questions

What is the IUPAC name of (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine?
The IUPAC name of (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine (CID 176871504) is (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine.
What is the SMILES notation for (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine?
The canonical SMILES for (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine is CC(C)C1OC(C(C)C)C(C(C)C)C/C=C\CS1.
What is the InChIKey of (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine?
The InChIKey is NOIRDRHZFWTTCV-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H30OS/c1-11(2)14-9-7-8-10-18-16(13(5)6)17-15(14)12(3)4/h7-8,11-16H,9-10H2,1-6H3/b8-7-.
What are the key properties of (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine?
(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine has a molecular weight of 270.48 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine is sourced from PubChem (CID 176871504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).