(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid

C17H28O2S2 — CID 70399686

IUPAC(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CSCC1CCSCC1CC1
InChIInChI=1S/C17H28O2S2/c18-17(19)6-4-2-1-3-5-15-12-21-13-16(15)9-10-20-11-14-7-8-14/h4,6,14-16H,1-3,5,7-13H2,(H,18,19)/b6-4+
InChIKeyQYIWCTZGKOJKTB-GQCTYLIASA-N
MW328.54 g/mol
LogP4.70
Rot. Bonds11

About (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid

(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid (PubChem CID 70399686) has the molecular formula C17H28O2S2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
PubChem CID70399686
Molecular FormulaC17H28O2S2
Molecular Weight328.54 g/mol
Exact Mass328.15
IUPAC Name(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CSCC1CCSCC1CC1
InChIInChI=1S/C17H28O2S2/c18-17(19)6-4-2-1-3-5-15-12-21-13-16(15)9-10-20-11-14-7-8-14/h4,6,14-16H,1-3,5,7-13H2,(H,18,19)/b6-4+
InChIKeyQYIWCTZGKOJKTB-GQCTYLIASA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70399594
(E)-7-[4-(2-phenylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70400218
5-cyclopropylpent-2-enoic acid
CID 150153050
6-(oxiran-2-yl)hex-2-enoic acid
CID 173009974
(E)-13-cyclopent-2-en-1-yltridec-2-enoic acid
CID 21158584
(E)-8-[(1S,2S,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]oct-2-enoic acid
CID 11460613
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
CID 54494320
(E)-10-hydroxydec-2-enoic acid
CID 5312738
(Z)-oct-2-enoic acid
CID 5282713
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 54421378
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
undeca-2,8-dienoic acid
CID 86068100

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid?
The IUPAC name of (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid (CID 70399686) is (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid is O=C(O)/C=C/CCCCC1CSCC1CCSCC1CC1.
What is the InChIKey of (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid?
The InChIKey is QYIWCTZGKOJKTB-GQCTYLIASA-N. The full InChI is InChI=1S/C17H28O2S2/c18-17(19)6-4-2-1-3-5-15-12-21-13-16(15)9-10-20-11-14-7-8-14/h4,6,14-16H,1-3,5,7-13H2,(H,18,19)/b6-4+.
What are the key properties of (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid?
(E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid has a molecular weight of 328.54 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[2-(cyclopropylmethylsulfanyl)ethyl]thiolan-3-yl]hept-2-enoic acid is sourced from PubChem (CID 70399686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).