7-chloro-1,1,1-tris(methylsulfanyl)heptane

C10H21ClS3 — CID 86174502

IUPAC7-chloro-1,1,1-tris(methylsulfanyl)heptane
SMILESCSC(CCCCCCCl)(SC)SC
InChIInChI=1S/C10H21ClS3/c1-12-10(13-2,14-3)8-6-4-5-7-9-11/h4-9H2,1-3H3
InChIKeyMSXSTVFWXBUVON-UHFFFAOYSA-N
MW272.93 g/mol
LogP4.92
Rot. Bonds9

About 7-chloro-1,1,1-tris(methylsulfanyl)heptane

7-chloro-1,1,1-tris(methylsulfanyl)heptane (PubChem CID 86174502) has the molecular formula C10H21ClS3 and a molecular weight of 272.93 g/mol. Its IUPAC name is 7-chloro-1,1,1-tris(methylsulfanyl)heptane.

Molecular Properties

Compound Name7-chloro-1,1,1-tris(methylsulfanyl)heptane
PubChem CID86174502
Molecular FormulaC10H21ClS3
Molecular Weight272.93 g/mol
Exact Mass272.05
IUPAC Name7-chloro-1,1,1-tris(methylsulfanyl)heptane
SMILESCSC(CCCCCCCl)(SC)SC
InChIInChI=1S/C10H21ClS3/c1-12-10(13-2,14-3)8-6-4-5-7-9-11/h4-9H2,1-3H3
InChIKeyMSXSTVFWXBUVON-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-chloro-1,1,1-tris(methylsulfanyl)heptane 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

2-Chloro-1,1-bis(ethylsulfanyl)hexane
CID 11806771
4-(Chloromethyl)-2-hexyl-1,3-dithiolane
CID 150618
2-(1-Chlorohexyl)-1,3-dithiolane
CID 21762779
2-(4-Chlorobutyl)-2,4,6-trimethyl-1,3,5-trithiane
CID 15916835
1-Chloro-8-methylsulfanyloctane
CID 22568237
2-Chloro-4-methylsulfanylheptane
CID 134441766
18-Chlorooctadecylsulfanyl(pentylsulfanyl)methanethione
CID 159261145
2-(1-Chloropentyl)-1,3-dithiane
CID 11806346
2-Chloro-1-(methylsulfanyl)octane
CID 13795692
1-Chloro-2-(methylsulfanyl)octane
CID 13795695
2-Chloro-1-methylsulfanyltetradecane
CID 14174949
2-Chloro-1-methylsulfanyldecane
CID 15743050

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1,1-tris(methylsulfanyl)heptane?
The IUPAC name of 7-chloro-1,1,1-tris(methylsulfanyl)heptane (CID 86174502) is 7-chloro-1,1,1-tris(methylsulfanyl)heptane.
What is the SMILES notation for 7-chloro-1,1,1-tris(methylsulfanyl)heptane?
The canonical SMILES for 7-chloro-1,1,1-tris(methylsulfanyl)heptane is CSC(CCCCCCCl)(SC)SC.
What is the InChIKey of 7-chloro-1,1,1-tris(methylsulfanyl)heptane?
The InChIKey is MSXSTVFWXBUVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClS3/c1-12-10(13-2,14-3)8-6-4-5-7-9-11/h4-9H2,1-3H3.
What are the key properties of 7-chloro-1,1,1-tris(methylsulfanyl)heptane?
7-chloro-1,1,1-tris(methylsulfanyl)heptane has a molecular weight of 272.93 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1,1-tris(methylsulfanyl)heptane is sourced from PubChem (CID 86174502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).