2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane

C8H17ClOS — CID 154145914

IUPAC2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane
SMILESCCSCC(Cl)COC(C)C
InChIInChI=1S/C8H17ClOS/c1-4-11-6-8(9)5-10-7(2)3/h7-8H,4-6H2,1-3H3
InChIKeyNGAQDNRTWGVFIP-UHFFFAOYSA-N
MW196.74 g/mol
LogP2.77
Rot. Bonds6

About 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane

2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane (PubChem CID 154145914) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane.

Molecular Properties

Compound Name2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane
PubChem CID154145914
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane
SMILESCCSCC(Cl)COC(C)C
InChIInChI=1S/C8H17ClOS/c1-4-11-6-8(9)5-10-7(2)3/h7-8H,4-6H2,1-3H3
InChIKeyNGAQDNRTWGVFIP-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 52.77
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

5-(Chloromethyl)-2,2-dimethyl-1,3-oxathiolane
CID 39232
2-{2-[(2-Chloroethyl)sulfanyl]ethoxy}-2-methylpropane
CID 86183858
1-Chloro-2-(b-butoxyethyl)mercaptoethane
CID 112692889
(2S,5S)-2-butylsulfanyl-5-(chloromethyl)-2-methyl-1,3-oxaselenolane
CID 134923209
S-[(2S)-2-chloro-3-propan-2-yloxypropyl] ethanethioate
CID 134934326
Propane, 2-[2-[2-chloroethyl)thio]ethoxy]-
CID 537912
5-(Chloromethyl)-2-methyl-1,3-oxathiolane
CID 12239987
Tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-lambda4-sulfane
CID 129267236
1-(3-Chloro-3-methoxypropyl)sulfanylbutane
CID 134402266
2-Chloro-1-ethylsulfanyl-3-methoxypropane
CID 154089278
1-(2-Chloro-3-methoxypropyl)sulfanylbutane
CID 154104282
2-Chloro-1-ethoxy-3-ethylsulfanylpropane
CID 154107508

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane?
The IUPAC name of 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane (CID 154145914) is 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane.
What is the SMILES notation for 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane?
The canonical SMILES for 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane is CCSCC(Cl)COC(C)C.
What is the InChIKey of 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane?
The InChIKey is NGAQDNRTWGVFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-4-11-6-8(9)5-10-7(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane?
2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane has a molecular weight of 196.74 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethylsulfanyl-3-propan-2-yloxypropane is sourced from PubChem (CID 154145914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).