3-chloro-3-ethylsulfanylheptan-2-one

C9H17ClOS — CID 11321749

IUPAC3-chloro-3-ethylsulfanylheptan-2-one
SMILESCCCCC(Cl)(SCC)C(C)=O
InChIInChI=1S/C9H17ClOS/c1-4-6-7-9(10,8(3)11)12-5-2/h4-7H2,1-3H3
InChIKeyBVBZAXOHSRSIDP-UHFFFAOYSA-N
MW208.75 g/mol
LogP3.45
Rot. Bonds6

About 3-chloro-3-ethylsulfanylheptan-2-one

3-chloro-3-ethylsulfanylheptan-2-one (PubChem CID 11321749) has the molecular formula C9H17ClOS and a molecular weight of 208.75 g/mol. Its IUPAC name is 3-chloro-3-ethylsulfanylheptan-2-one.

Molecular Properties

Compound Name3-chloro-3-ethylsulfanylheptan-2-one
PubChem CID11321749
Molecular FormulaC9H17ClOS
Molecular Weight208.75 g/mol
Exact Mass208.07
IUPAC Name3-chloro-3-ethylsulfanylheptan-2-one
SMILESCCCCC(Cl)(SCC)C(C)=O
InChIInChI=1S/C9H17ClOS/c1-4-6-7-9(10,8(3)11)12-5-2/h4-7H2,1-3H3
InChIKeyBVBZAXOHSRSIDP-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.75
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
3-butyl-3-hydroxyheptan-2-one
CID 11521205
4-chloro-4-ethylsulfanylhexan-3-one
CID 134924269
3-amino-3-butylheptan-2-one
CID 59925813
2-butyl-2-chlorohexanoic acid
CID 178066863
2,2-dichlorohexanoyl chloride
CID 20509297
2,2-dichlorohexanoate
CID 7157015
3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
3-methoxy-3-methylheptan-2-one
CID 87290850
acetyl 2-chloro-2-ethylhexaneperoxoate
CID 20558305
ethyl 2,2-dichlorohexanoate
CID 24975968

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-ethylsulfanylheptan-2-one?
The IUPAC name of 3-chloro-3-ethylsulfanylheptan-2-one (CID 11321749) is 3-chloro-3-ethylsulfanylheptan-2-one.
What is the SMILES notation for 3-chloro-3-ethylsulfanylheptan-2-one?
The canonical SMILES for 3-chloro-3-ethylsulfanylheptan-2-one is CCCCC(Cl)(SCC)C(C)=O.
What is the InChIKey of 3-chloro-3-ethylsulfanylheptan-2-one?
The InChIKey is BVBZAXOHSRSIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClOS/c1-4-6-7-9(10,8(3)11)12-5-2/h4-7H2,1-3H3.
What are the key properties of 3-chloro-3-ethylsulfanylheptan-2-one?
3-chloro-3-ethylsulfanylheptan-2-one has a molecular weight of 208.75 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-ethylsulfanylheptan-2-one is sourced from PubChem (CID 11321749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).