(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one

C18H26O2S — CID 53305514

IUPAC(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
SMILESCCCCC(=O)/C(=C\[S@@](=O)c1ccc(C)cc1)CCCC
InChIInChI=1S/C18H26O2S/c1-4-6-8-16(18(19)9-7-5-2)14-21(20)17-12-10-15(3)11-13-17/h10-14H,4-9H2,1-3H3/b16-14-/t21-/m1/s1
InChIKeyCXSMGZFKPNXGLZ-OVKKFJMPSA-N
MW306.47 g/mol
LogP4.94
Rot. Bonds9

About (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one

(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one (PubChem CID 53305514) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one.

Molecular Properties

Compound Name(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
PubChem CID53305514
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
SMILESCCCCC(=O)/C(=C\[S@@](=O)c1ccc(C)cc1)CCCC
InChIInChI=1S/C18H26O2S/c1-4-6-8-16(18(19)9-7-5-2)14-21(20)17-12-10-15(3)11-13-17/h10-14H,4-9H2,1-3H3/b16-14-/t21-/m1/s1
InChIKeyCXSMGZFKPNXGLZ-OVKKFJMPSA-N
XLogP4.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one?
The IUPAC name of (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one (CID 53305514) is (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one.
What is the SMILES notation for (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one?
The canonical SMILES for (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one is CCCCC(=O)/C(=C\[S@@](=O)c1ccc(C)cc1)CCCC.
What is the InChIKey of (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one?
The InChIKey is CXSMGZFKPNXGLZ-OVKKFJMPSA-N. The full InChI is InChI=1S/C18H26O2S/c1-4-6-8-16(18(19)9-7-5-2)14-21(20)17-12-10-15(3)11-13-17/h10-14H,4-9H2,1-3H3/b16-14-/t21-/m1/s1.
What are the key properties of (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one?
(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one has a molecular weight of 306.47 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one is sourced from PubChem (CID 53305514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).