(2S)-1-butoxy-3-chloropropan-2-ol

C7H15ClO2 — CID 36688277

IUPAC(2S)-1-butoxy-3-chloropropan-2-ol
SMILESCCCCOC[C@H](O)CCl
InChIInChI=1S/C7H15ClO2/c1-2-3-4-10-6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyIZHGMMBZJWHGND-SSDOTTSWSA-N
MW166.65 g/mol
LogP1.40
Rot. Bonds6

About (2S)-1-butoxy-3-chloropropan-2-ol

(2S)-1-butoxy-3-chloropropan-2-ol (PubChem CID 36688277) has the molecular formula C7H15ClO2 and a molecular weight of 166.65 g/mol. Its IUPAC name is (2S)-1-butoxy-3-chloropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-chloropropan-2-ol
PubChem CID36688277
Molecular FormulaC7H15ClO2
Molecular Weight166.65 g/mol
Exact Mass166.08
IUPAC Name(2S)-1-butoxy-3-chloropropan-2-ol
SMILESCCCCOC[C@H](O)CCl
InChIInChI=1S/C7H15ClO2/c1-2-3-4-10-6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1
InChIKeyIZHGMMBZJWHGND-SSDOTTSWSA-N
XLogP1.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1-chloro-3-(8-methylnonoxy)propan-2-ol
CID 141326416
1-chloro-3-(2-methoxyethoxy)propan-2-ol
CID 4581090
1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-ol
CID 104561134
1-chloro-3-[3-[diethoxy(methyl)silyl]propoxy]propan-2-ol
CID 139948642
(2S)-1-chloro-3-[(2R)-2-hexyldecoxy]propan-2-ol
CID 98160403
(2S)-1-butoxypropan-2-ol
CID 54289557

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-chloropropan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-chloropropan-2-ol (CID 36688277) is (2S)-1-butoxy-3-chloropropan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-chloropropan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-chloropropan-2-ol is CCCCOC[C@H](O)CCl.
What is the InChIKey of (2S)-1-butoxy-3-chloropropan-2-ol?
The InChIKey is IZHGMMBZJWHGND-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H15ClO2/c1-2-3-4-10-6-7(9)5-8/h7,9H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-1-butoxy-3-chloropropan-2-ol?
(2S)-1-butoxy-3-chloropropan-2-ol has a molecular weight of 166.65 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-chloropropan-2-ol is sourced from PubChem (CID 36688277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).