(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol

C14H24Br2O2 — CID 140533314

IUPAC(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol
SMILESOC(C1CCCCC1Br)[C@@H](O)C1CCCCC1Br
InChIInChI=1S/C14H24Br2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h9-14,17-18H,1-8H2/t9?,10?,11?,12?,13-,14?/m0/s1
InChIKeyWHLDAHAVCYEFDS-QBBLGZLKSA-N
MW384.15 g/mol
LogP3.62
Rot. Bonds3

About (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol

(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol (PubChem CID 140533314) has the molecular formula C14H24Br2O2 and a molecular weight of 384.15 g/mol. Its IUPAC name is (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol.

Molecular Properties

Compound Name(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol
PubChem CID140533314
Molecular FormulaC14H24Br2O2
Molecular Weight384.15 g/mol
Exact Mass382.01
IUPAC Name(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol
SMILESOC(C1CCCCC1Br)[C@@H](O)C1CCCCC1Br
InChIInChI=1S/C14H24Br2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h9-14,17-18H,1-8H2/t9?,10?,11?,12?,13-,14?/m0/s1
InChIKeyWHLDAHAVCYEFDS-QBBLGZLKSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.15
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol?
The IUPAC name of (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol (CID 140533314) is (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol.
What is the SMILES notation for (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol?
The canonical SMILES for (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol is OC(C1CCCCC1Br)[C@@H](O)C1CCCCC1Br.
What is the InChIKey of (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol?
The InChIKey is WHLDAHAVCYEFDS-QBBLGZLKSA-N. The full InChI is InChI=1S/C14H24Br2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h9-14,17-18H,1-8H2/t9?,10?,11?,12?,13-,14?/m0/s1.
What are the key properties of (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol?
(2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol has a molecular weight of 384.15 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(2-bromocyclohexyl)ethane-1,2-diol is sourced from PubChem (CID 140533314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).