9-methyldec-2-enethioic S-acid

C11H20OS — CID 175046578

IUPAC9-methyldec-2-enethioic S-acid
SMILESCC(C)CCCCCC=CC(=O)S
InChIInChI=1S/C11H20OS/c1-10(2)8-6-4-3-5-7-9-11(12)13/h7,9-10H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyKRXDASXGIJTQLC-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.61
Rot. Bonds7

About 9-methyldec-2-enethioic S-acid

9-methyldec-2-enethioic S-acid (PubChem CID 175046578) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 9-methyldec-2-enethioic S-acid.

Molecular Properties

Compound Name9-methyldec-2-enethioic S-acid
PubChem CID175046578
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name9-methyldec-2-enethioic S-acid
SMILESCC(C)CCCCCC=CC(=O)S
InChIInChI=1S/C11H20OS/c1-10(2)8-6-4-3-5-7-9-11(12)13/h7,9-10H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyKRXDASXGIJTQLC-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(Z)-2,15-dimethylhexadec-8-ene
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19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
ethyl 13-methyltetradec-2-enoate
CID 71332881
(Z)-2,16-dimethylheptadec-6-ene
CID 176630987
(Z)-2,11-dimethyldodec-6-ene;(E)-2,11-dimethyldodec-6-ene;(Z)-2,14-dimethylpentadec-6-ene;(E)-2,14-dimethylpentadec-6-ene
CID 161032897
(E)-2,16-dimethylheptadec-6-ene
CID 176630989
(E)-2,13-dimethyltetradec-7-ene
CID 176630990
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789

Frequently Asked Questions

What is the IUPAC name of 9-methyldec-2-enethioic S-acid?
The IUPAC name of 9-methyldec-2-enethioic S-acid (CID 175046578) is 9-methyldec-2-enethioic S-acid.
What is the SMILES notation for 9-methyldec-2-enethioic S-acid?
The canonical SMILES for 9-methyldec-2-enethioic S-acid is CC(C)CCCCCC=CC(=O)S.
What is the InChIKey of 9-methyldec-2-enethioic S-acid?
The InChIKey is KRXDASXGIJTQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2)8-6-4-3-5-7-9-11(12)13/h7,9-10H,3-6,8H2,1-2H3,(H,12,13).
What are the key properties of 9-methyldec-2-enethioic S-acid?
9-methyldec-2-enethioic S-acid has a molecular weight of 200.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldec-2-enethioic S-acid is sourced from PubChem (CID 175046578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).